4-(1,3-benzodioxol-5-yl)-2-(3-hydroxyprop-1-enyl)-1-methylpyrrolidine-3-carboxylic acid;N,N-dibutylformamide

C25H38N2O6 — CID 173153907

IUPAC4-(1,3-benzodioxol-5-yl)-2-(3-hydroxyprop-1-enyl)-1-methylpyrrolidine-3-carboxylic acid;N,N-dibutylformamide
SMILESCCCCN(C=O)CCCC.CN1CC(c2ccc3c(c2)OCO3)C(C(=O)O)C1C=CCO
InChIInChI=1S/C16H19NO5.C9H19NO/c1-17-8-11(15(16(19)20)12(17)3-2-6-18)10-4-5-13-14(7-10)22-9-21-13;1-3-5-7-10(9-11)8-6-4-2/h2-5,7,11-12,15,18H,6,8-9H2,1H3,(H,19,20);9H,3-8H2,1-2H3
InChIKeyLPRPQGRCQBMASF-UHFFFAOYSA-N
MW462.59 g/mol
LogP3.11
Rot. Bonds11

About 4-(1,3-benzodioxol-5-yl)-2-(3-hydroxyprop-1-enyl)-1-methylpyrrolidine-3-carboxylic acid;N,N-dibutylformamide

4-(1,3-benzodioxol-5-yl)-2-(3-hydroxyprop-1-enyl)-1-methylpyrrolidine-3-carboxylic acid;N,N-dibutylformamide (PubChem CID 173153907) has the molecular formula C25H38N2O6 and a molecular weight of 462.59 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-2-(3-hydroxyprop-1-enyl)-1-methylpyrrolidine-3-carboxylic acid;N,N-dibutylformamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-2-(3-hydroxyprop-1-enyl)-1-methylpyrrolidine-3-carboxylic acid;N,N-dibutylformamide
PubChem CID173153907
Molecular FormulaC25H38N2O6
Molecular Weight462.59 g/mol
Exact Mass462.27
IUPAC Name4-(1,3-benzodioxol-5-yl)-2-(3-hydroxyprop-1-enyl)-1-methylpyrrolidine-3-carboxylic acid;N,N-dibutylformamide
SMILESCCCCN(C=O)CCCC.CN1CC(c2ccc3c(c2)OCO3)C(C(=O)O)C1C=CCO
InChIInChI=1S/C16H19NO5.C9H19NO/c1-17-8-11(15(16(19)20)12(17)3-2-6-18)10-4-5-13-14(7-10)22-9-21-13;1-3-5-7-10(9-11)8-6-4-2/h2-5,7,11-12,15,18H,6,8-9H2,1H3,(H,19,20);9H,3-8H2,1-2H3
InChIKeyLPRPQGRCQBMASF-UHFFFAOYSA-N
XLogP3.11
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-(3-hydroxyprop-1-enyl)-1-methylpyrrolidine-3-carboxylic acid;N,N-dibutylformamide?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-(3-hydroxyprop-1-enyl)-1-methylpyrrolidine-3-carboxylic acid;N,N-dibutylformamide (CID 173153907) is 4-(1,3-benzodioxol-5-yl)-2-(3-hydroxyprop-1-enyl)-1-methylpyrrolidine-3-carboxylic acid;N,N-dibutylformamide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-2-(3-hydroxyprop-1-enyl)-1-methylpyrrolidine-3-carboxylic acid;N,N-dibutylformamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-2-(3-hydroxyprop-1-enyl)-1-methylpyrrolidine-3-carboxylic acid;N,N-dibutylformamide is CCCCN(C=O)CCCC.CN1CC(c2ccc3c(c2)OCO3)C(C(=O)O)C1C=CCO.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-2-(3-hydroxyprop-1-enyl)-1-methylpyrrolidine-3-carboxylic acid;N,N-dibutylformamide?
The InChIKey is LPRPQGRCQBMASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5.C9H19NO/c1-17-8-11(15(16(19)20)12(17)3-2-6-18)10-4-5-13-14(7-10)22-9-21-13;1-3-5-7-10(9-11)8-6-4-2/h2-5,7,11-12,15,18H,6,8-9H2,1H3,(H,19,20);9H,3-8H2,1-2H3.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-2-(3-hydroxyprop-1-enyl)-1-methylpyrrolidine-3-carboxylic acid;N,N-dibutylformamide?
4-(1,3-benzodioxol-5-yl)-2-(3-hydroxyprop-1-enyl)-1-methylpyrrolidine-3-carboxylic acid;N,N-dibutylformamide has a molecular weight of 462.59 g/mol, XLogP of 3.11, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-2-(3-hydroxyprop-1-enyl)-1-methylpyrrolidine-3-carboxylic acid;N,N-dibutylformamide is sourced from PubChem (CID 173153907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).